Molecular Dynamics Study of Functionalized Carbon Nanotube Loaded with Multiple Doxorubicin Targeted to Folate Receptor Α

Cuihong Wang, Xin Gao, Yue Jiang,Meiling Zhang,Lijuan Liu,Shouchao Zhang,Dan Ye, Rongyun Jiang

Journal of Molecular Graphics and Modelling（2025）

School of Science | School of Biomedical Engineering and Technology

Cited 0|Views2

Abstract

Two novel targeted drug delivery systems (DDSs) were designed: folate (FOL) conjugated (9, 9) carbon nanotube (CNT) loaded with 20 doxorubicin (DOX) molecules (FOL-CNT/20DOX) and folate (FOL) conjugated carboxylated (9, 9) CNT (COOH-CNT) loaded with 24 doxorubicin (DOX) molecules (FOL-COOH-CNT/24DOX). The targeted property to folate receptor α (FRα) was calculated using molecular dynamics (MD) calculations. The structures of the FRα/FOL-CNT/20DOX and FRα/FOL-COOH-CNT/24DOX complexes were analyzed in detail. Radial distribution functions were calculated to analyze the distribution of DOX molecules around the CNTs in the complexes. The variation of representative distances and angles between novel DDSs and FRα, number of hydrogen bonds, and secondary structures of FRα during the MD simulations were studied to analyze the dynamic properties of the novel DDSs targeted to FRα. We further anzlyzed the root mean square displacement and root mean square fluctuation in detail. The results indicate that the two novel DDSs were very stable and well targeted with FRα, and FOL-COOH-CNT/24DOX had better targeting and stability than FOL-CNT/20DOX. This study is expected to provide insights for the design of efficient nano drug delivery systems with good FRα targeting and controllable drug loading dosage.

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Key words

high-density DOX,targeted nano drug delivery systems,MD simulation

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【要点】：研究设计了两款新型的靶向药物递送系统，通过分子动力学模拟分析了其与叶酸受体α的靶向性和稳定性，发现FOL-COOH-CNT/24DOX具有更好的靶向性和稳定性。

【方法】：采用分子动力学（MD）模拟方法计算了两款新型药物递送系统FOL-CNT/20DOX和FOL-COOH-CNT/24DOX与叶酸受体α（FRα）的相互作用。

【实验】：通过MD模拟分析了FRα/FOL-CNT/20DOX和FRα/FOL-COOH-CNT/24DOX复合物的结构，计算了代表性距离和角度的变化、氢键数量以及FRα的二级结构，并研究了根均方位移和根均方波动。实验结果显示，两种新型DDS均具有很好的稳定性和靶向性，其中FOL-COOH-CNT/24DOX表现更佳。未提及具体数据集名称。